HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pccn (56) | 10.798 | 23.601 | 14.698 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 10.661 | 23.884 | 14.486 | 90.00 | 90.00 | 90.00 | -2567.355 eV | 0.65% | Download CIF |
| MACE-OFF | Pccn (56) | 10.761 | 23.119 | 14.486 | 90.00 | 90.00 | 90.00 | -306315.592 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pccn (56) | 10.837 | 23.356 | 14.683 | 90.00 | 90.00 | 90.00 | -2564.516 eV | 0.25% | Download CIF |
| GAFF+MACE | Pccn (56) | 10.653 | 23.597 | 14.379 | 90.00 | 90.00 | 90.00 | -2567.522 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.899 | 22.873 | 14.429 | 90.00 | 90.00 | 90.00 | -306315.585 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.918 | 23.383 | 14.578 | 90.00 | 90.00 | 90.00 | -2564.327 eV | 0.48% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.